5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H10Cl2F3N5O — CID 1113970

About 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113970) has the molecular formula C19H10Cl2F3N5O and a molecular weight of 452.22 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1113970
• Molecular Formula: C19H10Cl2F3N5O
• Molecular Weight: 452.22 g/mol
• Exact Mass: 451.02
• IUPAC Name: 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C19H10Cl2F3N5O/c20-11-5-3-10(4-6-11)13-8-15(19(22,23)24)29-16(26-13)9-14(28-29)18(30)27-12-2-1-7-25-17(12)21/h1-9H,(H,27,30)
• InChIKey: FDDYCZOOBXZCNK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.22
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113970) is 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1.

What is the InChIKey of 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is FDDYCZOOBXZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5O/c20-11-5-3-10(4-6-11)13-8-15(19(22,23)24)29-16(26-13)9-14(28-29)18(30)27-12-2-1-7-25-17(12)21/h1-9H,(H,27,30).

What are the key properties of 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 452.22 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).